Table 3.

Comparison of binding free energy (ΔG_b) for models of PSPy and integrins α2β1 and α5β1. The values of α2β1 are shown in blue, in red the values for the integrin α5β1.

Ligand	Integrin	System	ΔGsol (kJ/mol)	ΔGcoul (kJ/mol)	ΔGnon-polar (kJ/mol)	ΔGb (kJ/mol)
Model 1	α5β1	C1	87	1	−21	>0
		C2	98	−1	−24	>0
	α5β1 cluster	C1	119	2	−21	>0
		C2	166	−18	−26	>0
Model 2	α5β1	C1	115	−421	−25	−331
		C2	125	−425	−25	−325
	α5β1 cluster	C1	184	−482	−23	−321
		C2	135	−313	−21	−199
Model 3	α5β1	C1	149	−370	−26	−247
		C2	188	−382	−25	−219
	α5β1 cluster	C1	236	−299	−26	−89
		C2	253	−312	−27	−86

C1: Complex 1, C2: Complex 2, ΔG_sol: Solvation free energy, ΔG_coul: Coulombic free energy, ΔG_non-polar: Non-polar free energy, ΔG_b: Binding free energy. Only C1 for each complex was explained in the Section 3.